N-[2-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-methoxybenzamide

• ChemBase ID: 362157
• Molecular Formular: C24H20ClFN2O3
• Molecular Mass: 438.8786032
• Monoisotopic Mass: 438.11464841
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2)c1c(F)cccc1Cl
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C24H20ClFN2O3/c1-31-21-8-3-2-5-18(21)23(29)27-17-10-9-15-11-12-28(14-16(15)13-17)24(30)22-19(25)6-4-7-20(22)26/h2-10,13H,11-12,14H2,1H3,(H,27,29)
• InChIKey: LBVRJOXAKLKIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-methoxybenzamide
• IUPAC Traditional name: N-[2-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxybenzamide
• Synonyms: N-[2-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.71656
• LogD (pH = 7.4): 4.7165594
• Log P: 4.71656
• Molar Refractivity: 119.8699 cm^3
• Polarizability: 44.249565 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -6.41
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3